2-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 324277
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: n1c(noc1CN1Cc2c(scc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H14N4OS/c1-2-6-16-12(3-1)15-17-14(20-18-15)10-19-7-4-13-11(9-19)5-8-21-13/h1-3,5-6,8H,4,7,9-10H2
• InChIKey: FFIPZUVLKJWGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 5-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0011725
• LogD (pH = 7.4): 3.0144863
• Log P: 3.0695145
• 摩尔折射率: 92.3485 cm^3
• 极化性: 31.160028 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3